NCID-ZINC04684211

MMsINC code: MMs02393351

• Type: Neutral
• Formula: C₈H₁₈N₆O₄
• SMILES: OC1C(NC(N)=N)C(O)C(O)C(O)C1NC(N)=N
• InChI: InChI=1/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3+,4-,5+,6+

Potential Energy
Epot(MMFF94)=24.6991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.27 g/mol
• logS: 0.4297
• SlogP: -4.85306
• Reactive groups: 0

Topological Properties

• Globularity: 0.353198
• Sterimol/B1: 2.41887
• Sterimol/B2: 3.41062
• Sterimol/B3: 4.44529
• Sterimol/B4: 6.16994
• Sterimol/L: 9.8876

Surface and Volume Properties

• Accessible surface: 421.935
• Positive charged surface: 310.861
• Negative charged surface: 111.074
• Volume: 219.5
• Hydrophobic surface: 72.0379
• Hydrophilic surface: 349.8971

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0